TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 448.948 | Formula: C24H25ClN6O
H donors: 1 H acceptors: 3 LogP: 4.73 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN(C/C=C/C(=O)N(c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl)C)C
InChi: 1S/C24H25ClN6O/c1-16-7-5-8-18(25)23(16)28-24-21-14-26-15-31(21)20-13-17(10-11-19(20)27-24)30(4)22(32)9-6-12-29(2)3/h5-11,13-15H,12H2,1-4H3,(H,27,28)/b9-6+
InChiKey: YTSHBWDZKXHZDM-RMKNXTFCSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	LYN proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	Bruton agammaglobulinemia tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative	Get druggable targets OG5_129320	All targets in OG5_129320
Echinococcus granulosus	tyrosine protein kinase Btk29A	Get druggable targets OG5_129320	All targets in OG5_129320
Echinococcus multilocularis	tyrosine protein kinase Btk29A	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma japonicum	Tyrosine-protein kinase BTK, putative	Get druggable targets OG5_129320	All targets in OG5_129320

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	carboxylesterase	0.0204	0.5353	0.5353
Loa Loa (eye worm)	carboxylesterase	0.0034	0.0452	0.0452
Brugia malayi	Carboxylesterase family protein	0.0034	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0452	0.0452
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0099	0.2326	0.28
Echinococcus granulosus	BC026374 protein S09 family	0.0034	0.0452	0.0544
Schistosoma mansoni	tyrosine kinase	0.0306	0.8308	1
Echinococcus granulosus	neuroligin	0.0034	0.0452	0.0544
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0034	0.0452	0.0544
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0364	1	0.5
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0109	0.2617	0.315
Trichomonas vaginalis	spcc417.12 protein, putative	0.0034	0.0452	0.5
Brugia malayi	Carboxylesterase family protein	0.0034	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2617	0.2617
Echinococcus multilocularis	carboxylesterase 5A	0.0204	0.5353	0.6443
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0165	0.424	0.5104
Echinococcus multilocularis	acetylcholinesterase	0.0204	0.5353	0.6443
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0099	0.2326	0.28
Loa Loa (eye worm)	carboxylesterase	0.0034	0.0452	0.0452
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0452	0.0544
Brugia malayi	Protein kinase domain containing protein	0.0099	0.2326	0.2326
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0034	0.0452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0186	0.4845	0.4845
Echinococcus granulosus	carboxylesterase 5A	0.0204	0.5353	0.6443
Brugia malayi	Carboxylesterase family protein	0.0204	0.5353	0.5353
Echinococcus multilocularis	insulin receptor	0.0099	0.2326	0.28
Schistosoma mansoni	tyrosine kinase	0.0099	0.2326	0.28
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0452	0.0452
Brugia malayi	Carboxylesterase family protein	0.0034	0.0452	0.0452
Echinococcus granulosus	epidermal growth factor receptor	0.0165	0.424	0.5104
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0452	0.0452
Schistosoma mansoni	gliotactin	0.0034	0.0452	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0204	0.5353	0.5353
Echinococcus multilocularis	neuroligin	0.0034	0.0452	0.0544
Schistosoma mansoni	tyrosine kinase	0.0161	0.4129	0.497
Schistosoma mansoni	tyrosine kinase	0.0161	0.4129	0.497
Echinococcus granulosus	para nitrobenzyl esterase	0.0034	0.0452	0.0544
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0034	0.0452	0.0544
Schistosoma mansoni	tyrosine kinase	0.0172	0.4424	0.5325
Loa Loa (eye worm)	acetylcholinesterase 1	0.0204	0.5353	0.5353
Echinococcus granulosus	acetylcholinesterase	0.0204	0.5353	0.6443
Echinococcus multilocularis	epidermal growth factor receptor	0.0306	0.8308	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0034	0.0452	0.0544
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0204	0.5353	0.6443
Schistosoma mansoni	tyrosine kinase	0.0165	0.424	0.5104
Leishmania major	C-8 sterol isomerase-like protein	0.0364	1	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.0452	0.5
Brugia malayi	Furin-like cysteine rich region family protein	0.0306	0.8308	0.8308
Brugia malayi	Carboxylesterase family protein	0.0034	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0364	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0452	0.0544
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0034	0.0452	0.0544
Schistosoma mansoni	acetylcholinesterase	0.0034	0.0452	0.0544
Echinococcus multilocularis	epidermal growth factor receptor	0.0165	0.424	0.5104
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0179	0.4638	0.5583
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0109	0.2617	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0364	1	0.5
Echinococcus granulosus	insulin receptor	0.0099	0.2326	0.28
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0452	0.0452
Schistosoma mansoni	tyrosine kinase	0.0099	0.2326	0.28
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0109	0.2617	0.315
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0306	0.8308	0.8308
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0109	0.2617	0.315
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0034	0.0452	0.5
Schistosoma mansoni	tyrosine kinase	0.0165	0.424	0.5104
Echinococcus granulosus	acetylcholinesterase	0.0204	0.5353	0.6443
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0204	0.5353	0.5353
Echinococcus multilocularis	acetylcholinesterase	0.0204	0.5353	0.6443
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0034	0.0452	0.0544
Brugia malayi	Peptidase family M28 containing protein	0.0109	0.2617	0.2617
Echinococcus multilocularis		0.0094	0.2176	0.262
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0034	0.0452	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0034	0.0452	0.0544
Schistosoma mansoni	tyrosine kinase	0.0161	0.4129	0.497
Loa Loa (eye worm)	TK/INSR protein kinase	0.0099	0.2326	0.2326
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0452	0.0452
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0034	0.0452	0.0544
Brugia malayi	hypothetical protein	0.0034	0.0452	0.0452
Brugia malayi	Carboxylesterase family protein	0.0204	0.5353	0.5353
Echinococcus granulosus	epidermal growth factor receptor	0.0306	0.8308	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0179	0.4638	0.5583
Mycobacterium ulcerans	carboxylesterase, LipT	0.0034	0.0452	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10.3 nM	Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay	ChEMBL.	21958547
IC50 (binding)	= 44.4 nM	Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay	ChEMBL.	21958547

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1916883

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1578697